Modelling the interaction of atomic boron with graphene surfaces

Adsorption can play an important role in materials processing applications, but care must be taken to properly address surface chemistry interactions in computational investigations. Here, we discuss the interactions of atomic boron with graphene sheets using density functional theory (DFT) calculations, investigating adsorption energies and geometries with a variety of functionals and basis sets. In addition, we investigate several potentials used in the molecular dynamics (MD) code LAMMPS, evaluating their ability to successfully replicate the interaction of atomic boron with graphene sheets observed using DFT calculations. Some pitfalls and their repercussions are discussed for larger scale simulations of atomic boron bombarding graphite.